2-(4-methoxyanilino)cycloheptane-1-carbonitrile

C15H20N2O — CID 55114320

IUPAC2-(4-methoxyanilino)cycloheptane-1-carbonitrile
SMILESCOc1ccc(NC2CCCCCC2C#N)cc1
InChIInChI=1S/C15H20N2O/c1-18-14-9-7-13(8-10-14)17-15-6-4-2-3-5-12(15)11-16/h7-10,12,15,17H,2-6H2,1H3
InChIKeyYQBUZPNEOKHFFV-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.58
Rot. Bonds3

About 2-(4-methoxyanilino)cycloheptane-1-carbonitrile

2-(4-methoxyanilino)cycloheptane-1-carbonitrile (PubChem CID 55114320) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(4-methoxyanilino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyanilino)cycloheptane-1-carbonitrile
PubChem CID55114320
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-(4-methoxyanilino)cycloheptane-1-carbonitrile
SMILESCOc1ccc(NC2CCCCCC2C#N)cc1
InChIInChI=1S/C15H20N2O/c1-18-14-9-7-13(8-10-14)17-15-6-4-2-3-5-12(15)11-16/h7-10,12,15,17H,2-6H2,1H3
InChIKeyYQBUZPNEOKHFFV-UHFFFAOYSA-N
XLogP3.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(4-methoxyanilino)cycloheptane-1-carbonitrile (CID 55114320) is 2-(4-methoxyanilino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(4-methoxyanilino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(4-methoxyanilino)cycloheptane-1-carbonitrile is COc1ccc(NC2CCCCCC2C#N)cc1.
What is the InChIKey of 2-(4-methoxyanilino)cycloheptane-1-carbonitrile?
The InChIKey is YQBUZPNEOKHFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-18-14-9-7-13(8-10-14)17-15-6-4-2-3-5-12(15)11-16/h7-10,12,15,17H,2-6H2,1H3.
What are the key properties of 2-(4-methoxyanilino)cycloheptane-1-carbonitrile?
2-(4-methoxyanilino)cycloheptane-1-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 55114320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).